Information card for entry 1504961

Structure parameters

• Formula: C26 H19 N3
• Calculated formula: C26 H19 N3
• SMILES: n1n(nc(c1c1ccccc1)C(=C)c1ccccc1)c1cccc2ccccc12
• Title of publication: Efficient synthesis of N-2-aryl-1,2,3-triazole fluorophores via post-triazole arylation.
• Authors of publication: Liu, Yuxiu; Yan, Wuming; Chen, Yunfeng; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 5389 - 5392
• a: 11.2387 ± 0.0007 Å
• b: 11.0756 ± 0.0008 Å
• c: 16.0605 ± 0.0011 Å
• α: 90°
• β: 101.096 ± 0.001°
• γ: 90°
• Cell volume: 1961.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No